| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Sc1[nH]c(=O)c2c(n1)NC3=C([C@@H]2c4ccc(cc4)OCc5ccccc5)C(=O)CC(C3)(C)C |
| Molar mass | 501.20861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46868 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592028 |
| InChI | InChI=1/C29H31N3O3S/c1-17(2)36-28-31-26-25(27(34)32-28)23(24-21(30-26)14-29(3,4)15-22(24)33)19-10-12-20(13-11-19)35-16-18-8-6-5-7-9-18/h5-13,17,23H,14-16H2,1-4H3,(H2,30,31,32,34)/t23-/m0/s1/f/h30,32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1901.138418 |
| Input SMILES | CC(Sc1nc2NC3=C([C@@H](c2c(=O)[nH]1)c1ccc(cc1)OCc1ccccc1)C(=O)CC(C3)(C)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31N3O3S/c1-17(2)36-28-31-26-25(27(34)32-28)23(24-21(30-26)14-29(3,4)15-22(24)33)19-10-12-20(13-11-19)35-16-18-8-6-5-7-9-18/h5-13,17,23H,14-16H2,1-4H3,(H2,30,31,32,34)/t23-/m0/s1 |
| Total Energy | -1901.107027 |
| Entropy | 3.355693D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1901.106082 |
| Standard InChI Key | InChIKey=QVVUPFJYIZGVOU-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC(C)S[C]1[N][C]2NC3=C([C@H]([C]4[CH][CH][C]([CH][CH]4)OC[C]5[CH][CH][CH][CH][CH]5)[C]2C(=O)N1)C(=O)CC(C)(C)C3 |
| SMILES | CC(S[C]1[N][C]2[C]([C](=O)N1)[C@@H]([C]1[CH][CH][C]([CH][CH]1)OC[C]1[CH][CH][CH][CH][CH]1)C1=C(N2)CC(CC1=O)(C)C)C |
| Gibbs energy | -1901.206132 |
| Thermal correction to Energy | 0.62342 |
| Thermal correction to Enthalpy | 0.624364 |
| Thermal correction to Gibbs energy | 0.524315 |
